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IBS-ZINC00536866

 MMsINC code: MMs01749777
Type: Neutral
Formula: C23H28N2O
SMILES:   OC(CN1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H28N2O/c1-17-23(20-9-5-6-10-21(20)24-17)22(26)16-25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,19,22,24,26H,11-16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.42861  SlogP: 4.55989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463618  Sterimol/B1: 2.00084  Sterimol/B2: 3.37741  Sterimol/B3: 4.15356
  Sterimol/B4: 8.42855  Sterimol/L: 18.4911 
 
 Surface and Volume Properties
  Accessible surface: 635.922  Positive charged surface: 411.568  Negative charged surface: 219.733  Volume: 367.75
  Hydrophobic surface: 572.919  Hydrophilic surface: 63.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01749778
IBS-ZINC00536866